<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello Christopher,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">a few things. Firstly, did you check that before truncating your interactions whether the band structure was reconstructed? This is a very important first step, if these are not recreated then you have bigger problems. Secondly, you have not reported the average spread of the WFs which is the metric used to work out how localised they are, if it exceeds the nearest neighbour distance then you likely need next nearest neighbour. Thirdly, you have not shown us which bands you wish to disentangle, if they're entangled you might need to finesse your frozen window. Fourthly, 2,8 and 3,8 don't necessarily need to be the same; 2,8 and 8,2 and 3,8 and 8,3 need to be hermitian conjugates of each other and no, w90 does not impose symmetry, something that I would so absolutely love. Lastly, unfortunately the way in which w90 orders your wannier functions need not be how you want them ordered so what you call anion and cation might not be so (just check their output positions and then you'll know, assuming that you haven't already done this and I'm out of line). An 'easy way' to enforce your own personal ordering is to start a new run using the positions of the converged WFs you should be able to tell which atoms these correspond to and then use a strong guiding centre constraint.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I hope my list has helped you. Best of luck.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Cheers,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Jesse Vaitkus</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 28 June 2016 at 03:13, Christopher Pashartis <span dir="ltr"><<a href="mailto:cpashartis@gmail.com" target="_blank">cpashartis@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica"><span style="font-family:arial,sans-serif;color:rgb(34,34,34)">Hello,</span><br></div></div></div></div></div></div></div><div class="gmail_quote"><div dir="ltr"><div><br></div><div>I'm new to using wannier90 and I am trying to extract tight binding parameters for use in my code. Unfortunately, I cannot seem to reproduce the correct tight binding result that I get from my DFT code (not QE). If someone can verify, point me to a proper example, or correct me it would be greatly appreciated.</div><div><br></div><div>I've reduced my Hamiltonian to nearest neighbour interactions only, therefore, since I am using a zinc blende structure these are the corresponding matrix elements I am interested in:</div><div><br></div><div><div><font size="1"> 0 0 0 1 1 -4.324417 -0.000000</font></div><div><font size="1"> 0 0 0 2 1 0.000002 -0.000000</font></div><div><font size="1"> 0 0 0 3 1 -0.000000 0.000000</font></div><div><font size="1"> 0 0 0 4 1 -0.000001 0.000000</font></div><div><font size="1"> 0 0 0 5 1 -1.472555 0.000000</font></div><div><font size="1"> 0 0 0 6 1 -1.157538 0.000000</font></div><div><font size="1"> 0 0 0 7 1 1.157536 -0.000000</font></div><div><font size="1"> 0 0 0 8 1 1.157537 -0.000000</font></div><div><font size="1"> 0 0 0 1 2 0.000002 0.000000</font></div><div><font size="1"> 0 0 0 2 2 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 3 2 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 4 2 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 5 2 1.067338 0.000000</font></div><div><font size="1"> 0 0 0 6 2 0.180666 0.000000</font></div><div><font size="1"> 0 0 0 7 2 -1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 8 2 -1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 1 3 -0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 2 3 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 3 3 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 4 3 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 5 3 -1.067337 -0.000000</font></div><div><font size="1"> 0 0 0 6 3 -1.181809 -0.000000</font></div><div><font size="1"> 0 0 0 7 3 0.180665 0.000000</font></div><div><font size="1"> 0 0 0 8 3 1.181808 0.000000</font></div><div><font size="1"> 0 0 0 1 4 -0.000001 -0.000000</font></div><div><font size="1"> 0 0 0 2 4 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 3 4 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 4 4 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 5 4 -1.067337 -0.000000</font></div><div><font size="1"> 0 0 0 6 4 -1.181809 -0.000000</font></div><div><font size="1"> 0 0 0 7 4 1.181808 0.000000</font></div><div><font size="1"> 0 0 0 8 4 0.180665 0.000000</font></div><div><font size="1"> 0 0 0 1 5 -1.472555 -0.000000</font></div><div><font size="1"> 0 0 0 2 5 1.067338 -0.000000</font></div><div><font size="1"> 0 0 0 3 5 -1.067337 0.000000</font></div><div><font size="1"> 0 0 0 4 5 -1.067337 0.000000</font></div><div><font size="1"> 0 0 0 5 5 -8.772213 0.000000</font></div><div><font size="1"> 0 0 0 6 5 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 7 5 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 8 5 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 1 6 -1.157538 -0.000000</font></div><div><font size="1"> 0 0 0 2 6 0.180666 -0.000000</font></div><div><font size="1"> 0 0 0 3 6 -1.181809 0.000000</font></div><div><font size="1"> 0 0 0 4 6 -1.181809 0.000000</font></div><div><font size="1"> 0 0 0 5 6 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 6 6 0.872588 0.000000</font></div><div><font size="1"> 0 0 0 7 6 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 8 6 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 1 7 1.157536 0.000000</font></div><div><font size="1"> 0 0 0 2 7 -1.181808 0.000000</font></div><div><font size="1"> 0 0 0 3 7 0.180665 -0.000000</font></div><div><font size="1"> 0 0 0 4 7 1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 5 7 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 6 7 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 7 7 0.872588 0.000000</font></div><div><font size="1"> 0 0 0 8 7 -0.000000 0.000000</font></div><div><font size="1"> 0 0 0 1 8 1.157537 0.000000</font></div><div><font size="1"> 0 0 0 2 8 -1.181808 0.000000</font></div><div><font size="1"> 0 0 0 3 8 1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 4 8 0.180665 -0.000000</font></div><div><font size="1"> 0 0 0 5 8 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 6 8 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 7 8 -0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 8 8 0.872588 0.000000</font></div></div><div><br></div><div>From my interpretation, the corresponding LCAO parameters would be:</div><div><div>E_sa<span style="white-space:pre-wrap"> </span>E_sc<span style="white-space:pre-wrap"> </span>E_pa<span style="white-space:pre-wrap"> </span>E_pc<span style="white-space:pre-wrap"> </span>ssSigma<span style="white-space:pre-wrap"> </span>sapcSigma<span style="white-space:pre-wrap"> </span>scpaSigma<span style="white-space:pre-wrap"> </span>ppSigma<span style="white-space:pre-wrap"> </span>ppPi</div><div>-8.77210<span style="white-space:pre-wrap"> </span>-4.32453<span style="white-space:pre-wrap"> </span>0.87263<span style="white-space:pre-wrap"> </span>2.84323<span style="white-space:pre-wrap"> </span>-1.47257<span style="white-space:pre-wrap"> </span>1.06736<span style="white-space:pre-wrap"> </span>1.15752<span style="white-space:pre-wrap"> </span>0.18067<span style="white-space:pre-wrap"> </span>1.1818</div></div><div><br></div><div>Where c corresponds to the cation (in this case it should be the 1-4 functions) and a is the anion (5-8 functions). </div><div><br></div><div>With regards to my parameters above, does Wannier90 already build in symmetry operations? For example at (2,8) vs (3,8) these should be the same value (+ or - not both) unless I'm misinterpreting what this file truly presents, so which should it be?</div><div><br></div><div><div><div data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="word-wrap:break-word"><div><div><font size="2">Any help would be greatly appreciated!</font></div><span class="HOEnZb"><font color="#888888"><span><font color="#888888"><div><font size="2"><br></font></div><div><font size="2">Christopher Pashartis<br></font></div></font></span></font></span></div><span class="HOEnZb"><font color="#888888"><span><font color="#888888"><div>Masters Candidate</div><div>McMaster University</div><div style="font-size:medium"><br></div></font></span></font></span></div></span><br></span><br></div></div></div></div></div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Mr. Jesse Vaitkus MAIP</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">BAppSc(Phys) Hons, BAppSc(Nano)</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">PhD candidate </span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Room 14.6.02 </span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Chemical and Quantum Physics</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">School of Applied Sciences</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">RMIT University</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Victoria 3001</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Australia</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px"><a href="mailto:jesse.vaitkus@rmit.edu.au" target="_blank">jesse.vaitkus@rmit.edu.au</a></span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br></div></div>
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